[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate

C19H19FN5O6P — CID 51041120

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate (PubChem CID 51041120) has the molecular formula C19H19FN5O6P and a molecular weight of 463.36 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
• PubChem CID: 51041120
• Molecular Formula: C19H19FN5O6P
• Molecular Weight: 463.36 g/mol
• Exact Mass: 463.11
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
• SMILES: C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)Oc2ccccc2)O[C@@]1(C#N)c1ccc2c(N)ncnn12
• InChI: InChI=1S/C19H19FN5O6P/c1-18(20)16(26)14(9-29-32(27,28)31-12-5-3-2-4-6-12)30-19(18,10-21)15-8-7-13-17(22)23-11-24-25(13)15/h2-8,11,14,16,26H,9H2,1H3,(H,27,28)(H2,22,23,24)/t14-,16-,18-,19+/m1/s1
• InChIKey: LUILEJOQWRPALC-OPNNQBFTSA-N
• XLogP: 1.71
• TPSA: 165.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.36
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate (CID 51041120) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate is C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)Oc2ccccc2)O[C@@]1(C#N)c1ccc2c(N)ncnn12.

What is the InChIKey of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate?

The InChIKey is LUILEJOQWRPALC-OPNNQBFTSA-N. The full InChI is InChI=1S/C19H19FN5O6P/c1-18(20)16(26)14(9-29-32(27,28)31-12-5-3-2-4-6-12)30-19(18,10-21)15-8-7-13-17(22)23-11-24-25(13)15/h2-8,11,14,16,26H,9H2,1H3,(H,27,28)(H2,22,23,24)/t14-,16-,18-,19+/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate?

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate has a molecular weight of 463.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate is sourced from PubChem (CID 51041120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).